(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid hydrate

• ChemBase ID: 138896
• Molecular Formular: C6H12O8
• Molecular Mass: 212.15468
• Monoisotopic Mass: 212.05321734
• SMILES: C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O.O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O.O
• InChI: InChI=1S/C6H10O7.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-4,7-10H,1H2,(H,12,13);1H2/t2-,3+,4-;/m1./s1
• InChIKey: AJDGHHWRQQMMDK-HAYYNCRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid hydrate
• IUPAC Traditional name: (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid hydrate
• Synonyms: 2-Keto-L-gulonic acid hydrate; 2-酮-L-古洛糖酸 水合物

Database IDs

• CAS Number: 342385-52-8
• EC Number: 208-403-5
• MDL Number: MFCD00509044
• PubChem SID: 162233147; 24870404
• PubChem CID: 16213110

CALCULATED PROPERTIES

• Acid pKa: 2.6747775
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.237755
• LogD (pH = 7.4): -5.9928603
• Log P: -2.4901898
• Molar Refractivity: 37.6545 cm^3
• Polarizability: 15.302765 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162 °C(lit.)
• Optical Rotation: [α]20/D -34.8°, c = 2 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H10O7 · xH2O